2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid

C21H18F3N3O3 — CID 159871794

IUPAC2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid
SMILESCc1cc(-c2cnn(C(C)(N)C(=O)O)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C21H18F3N3O3/c1-11-7-14(12-9-26-27(10-12)19(2,25)18(28)29)17-13-5-3-4-6-15(13)20(30,16(17)8-11)21(22,23)24/h3-10,30H,25H2,1-2H3,(H,28,29)
InChIKeyNSLDTBNNFIYYJW-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.35
Rot. Bonds3

About 2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid

2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid (PubChem CID 159871794) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid
PubChem CID159871794
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid
SMILESCc1cc(-c2cnn(C(C)(N)C(=O)O)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C21H18F3N3O3/c1-11-7-14(12-9-26-27(10-12)19(2,25)18(28)29)17-13-5-3-4-6-15(13)20(30,16(17)8-11)21(22,23)24/h3-10,30H,25H2,1-2H3,(H,28,29)
InChIKeyNSLDTBNNFIYYJW-UHFFFAOYSA-N
XLogP3.35
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid (CID 159871794) is 2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid is Cc1cc(-c2cnn(C(C)(N)C(=O)O)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid?
The InChIKey is NSLDTBNNFIYYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-11-7-14(12-9-26-27(10-12)19(2,25)18(28)29)17-13-5-3-4-6-15(13)20(30,16(17)8-11)21(22,23)24/h3-10,30H,25H2,1-2H3,(H,28,29).
What are the key properties of 2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid?
2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid has a molecular weight of 417.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 159871794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).